Hydroprene_CONF1014_octanol

Title:	Hydroprene_CONF1014_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/350923
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C17H30O2
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

49
Hydroprene_CONF1014_octanol
O	4.408448	-3.402746	0.152385
O	4.690939	-1.283661	0.786251
C	-2.825477	-0.069971	-0.555709
C	-2.821789	1.445329	-0.341038
C	-3.263555	2.250298	-1.559095
C	-3.050444	3.754737	-1.409001
C	-3.817098	4.431813	-0.269982
C	-2.197205	-0.819498	0.633733
C	-4.232676	-0.602420	-0.801715
C	-3.453582	5.911209	-0.203379
C	-5.324630	4.256060	-0.412390
C	-0.746800	-0.525695	0.825047
C	0.226604	-1.408438	0.575993
C	1.658424	-1.158271	0.726009
C	2.078098	0.203027	1.180012
C	2.486486	-2.184634	0.434019
C	3.951225	-2.196681	0.488820
C	5.826659	-3.609736	0.157863
C	6.084939	-5.036620	-0.255359
H	-2.216221	-0.291493	-1.440674
H	-1.813848	1.774802	-0.067589
H	-3.459137	1.678049	0.519709
H	-4.311790	2.046617	-1.792974
H	-2.694116	1.909112	-2.430339
H	-1.979775	3.945278	-1.273369
H	-3.325171	4.245934	-2.349840
H	-3.511453	3.973867	0.677637
H	-2.332271	-1.894526	0.486667
H	-2.747511	-0.552993	1.543692
H	-4.227438	-1.685182	-0.941919
H	-4.889197	-0.382811	0.044355
H	-4.686183	-0.166687	-1.692707
H	-3.737383	6.429737	-1.123051
H	-2.379847	6.054426	-0.064435
H	-3.960103	6.412148	0.624257
H	-5.860412	4.780440	0.381580
H	-5.678972	4.656807	-1.366133
H	-5.626987	3.208445	-0.364220
H	-0.491760	0.469044	1.176244
H	-0.049182	-2.403348	0.236239
H	3.152182	0.318442	1.252374
H	1.645711	0.421318	2.158501
H	1.699665	0.963822	0.494492
H	2.037146	-3.119683	0.118912
H	6.225713	-3.416949	1.156485
H	6.306635	-2.913589	-0.533995
H	5.628119	-5.746866	0.434571
H	5.713380	-5.239717	-1.260297
H	7.159695	-5.219480	-0.256016

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
O1	C18	1.433247
O1	C17	1.332979
O2	C17	1.212125
C3	H20	1.097009
C3	C4	1.530435
C3	C9	1.524543
C3	C8	1.539899
C4	H22	1.096018
C4	C5	1.525384
C4	H21	1.095113
C5	H24	1.095324
C5	H23	1.093152
C5	C6	1.526853
C6	C7	1.530867
C6	H26	1.096325
C6	H25	1.095917
C7	H27	1.095954
C7	C10	1.524858
C7	C11	1.524409
C8	C12	1.492178
C8	H29	1.096306
C8	H28	1.093415
C9	H30	1.091814
C9	H32	1.090596
C9	H31	1.093198
C10	H34	1.092119
C10	H35	1.092010
C10	H33	1.093257
C11	H38	1.091438
C11	H37	1.093518
C11	H36	1.091982
C12	C13	1.337452
C12	H39	1.085307
C13	C14	1.461231
C13	H40	1.086893
C14	C15	1.495118
C14	C16	1.350691
C15	H42	1.091811
C15	H41	1.082688
C15	H43	1.091768
C16	C17	1.465813
C16	H44	1.084212
C18	H45	1.092546
C18	C19	1.507799
C18	H46	1.092550
C19	H49	1.090201
C19	H48	1.090507
C19	H47	1.090476

Solvation input


CPCM Dielectric	-0.01700621Eh
Parameters:
Epsilon	9.8629
Refrac	1.4295
Epsilon function type	CPCM
Radii (Å):
O	1.6280
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-816.42909367	Eh
Nuclear Repulsion	1368.56095488	Eh
Electronic Energy	-2184.99004855	Eh
One Electron Energy	-3822.27200300	Eh
Two Electron Energy	1637.28195445	Eh
Potential Energy	-1628.86950156	Eh
Kinetic Energy	812.44040790	Eh
Virial Ratio	2.00490951
Dispersion correction	-0.018828504	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-28.58343	27.54230	-1.04114
y	18.80902	-19.20051	-0.39149
z	-5.27558	5.09425	-0.18133
μ [Debye]			2.86459

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-816.42909367	Eh
Final Single Point Energy	-816.44792217
CPCM Dielectric	-0.01700621	Eh
Nuclear Repulsion	1368.56095488	Eh
Dispersion correction	-0.018828504	Eh

Report data

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